methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate

C19H21ClN4O3 — CID 109126408

IUPACmethyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-27-19(26)13-6-7-14(20)16(12-13)21-18(25)15-8-9-17(23-22-15)24-10-4-2-3-5-11-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25)
InChIKeyKSTBIUDSEBEFHM-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.55
Rot. Bonds4

About methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109126408) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
PubChem CID109126408
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Namemethyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C19H21ClN4O3/c1-27-19(26)13-6-7-14(20)16(12-13)21-18(25)15-8-9-17(23-22-15)24-10-4-2-3-5-11-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25)
InChIKeyKSTBIUDSEBEFHM-UHFFFAOYSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
CID 109125990
N-(2-chlorophenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111816
methyl 3-[(6-piperidin-1-ylpyridazine-3-carbonyl)amino]thiophene-2-carboxylate
CID 121028038
N-(5-chloro-2-methylphenyl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112555
6-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)pyridazine-3-carboxamide
CID 109126380
N-(3,5-dimethoxyphenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 121027738
6-piperidin-1-yl-N-(3,4,5-trimethoxyphenyl)pyridazine-3-carboxamide
CID 109112601
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274
6-(azepan-1-yl)-N-(4-bromo-2-methylphenyl)pyridazine-3-carboxamide
CID 109126420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate (CID 109126408) is methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N3CCCCCC3)nn2)c1.
What is the InChIKey of methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is KSTBIUDSEBEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-27-19(26)13-6-7-14(20)16(12-13)21-18(25)15-8-9-17(23-22-15)24-10-4-2-3-5-11-24/h6-9,12H,2-5,10-11H2,1H3,(H,21,25).
What are the key properties of methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 388.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109126408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).